From owner-chemistry@ccl.net Mon Jan 15 01:26:00 2018 From: "Shakti shankar Ray ssray00[]gmail.com" To: CCL Subject: CCL: Error in single point calculation using agussiaon 09 Message-Id: <-53138-180115003839-15226-LIDBesW4K6CErUPDpAoe1A,+,server.ccl.net> X-Original-From: "Shakti shankar Ray" Date: Mon, 15 Jan 2018 00:38:38 -0500 Sent to CCL by: "Shakti shankar Ray" [ssray00~!~gmail.com] Dear all I am calculating single point calculation of anionic cluster I am uising the keyword like %LindaWorkers=node1,node2,node3 %UseSSH %nprocshared=9 %mem=18GB %chk=B5H5Li6-Cat.chk %RWF=/home/iitism/scratches/B5H5Li6,-1 %INT=/home/iitism/scratches/B5H5Li6 %D2E=/home/iitism/scratches/B5H5Li6 %SKR=/home/iitism/scratches/B5H5Li6 %NoSave #p M06/6-311++g(d,p) scf=maxcycle=3000 B5H5Li6_cat -1 2 But the job terminated giving the error message SCF Done: E(UM06) = -193.493464874 A.U. after 501 cycles NFock=500 Conv=0.16D+02 -V/T= 2.0114 = 0.0000 = 0.0000 = 0.5000 = 1.7437 S= 0.9120 = 0.000000000000E+00 KE= 1.913136183526D+02 PE=-1.428749533605D+03 EE= 5.519451405693D+02 Annihilation of the first spin contaminant: S**2 before annihilation 1.7437, after 0.7513 Convergence failure -- run terminated. Error termination via Lnk1e in /opt/g09/linda-exe/l502.exel at Sun Jan 14 03:50:14 2018. Job cpu time: 2 days 0 hours 15 minutes 37.3 seconds. File lengths (MBytes): RWF= 155 Int= 0 D2E= 0 Chk= 8 Scr= 238 failed to open execfile Kindly give me a solution. I have already tried with SCF=qc but did nt work From owner-chemistry@ccl.net Mon Jan 15 05:32:00 2018 From: "Goedele Roos groos%vub.ac.be" To: CCL Subject: CCL: virtual winter school on computational chemistry Message-Id: <-53139-180115052815-14602-CyCsZSqo7KvyT5nC12+6BQ!A!server.ccl.net> X-Original-From: "Goedele Roos" Date: Mon, 15 Jan 2018 05:28:11 -0500 Sent to CCL by: "Goedele Roos" [groos(-)vub.ac.be] Dear, Our fourth edition of the virtual winter school on computational chemistry will take place from Jan 31 - Feb 2. Registration is FREE and can be done through our website https://winterschool.cc/ Check our programm here; https://winterschool.cc/program-2018 You can submit your work as a single figure presentation https://winterschool.cc/what-is-a-single-figure-presentation on our forum. Poster prizes are provided by the Elsevier Foundation Thanks for spreding this message, Rebecca Ingle, Julianna Olah, Irina Paci, Goedele Roos, Ajit Thakkar The organizing committee From owner-chemistry@ccl.net Mon Jan 15 11:05:00 2018 From: "Frank Jensen frj-*-chem.au.dk" To: CCL Subject: CCL: Error in single point calculation using agussiaon 09 Message-Id: <-53140-180115025921-24899-tQ+YArHvL76JMLXOyokjUg(-)server.ccl.net> X-Original-From: Frank Jensen Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 15 Jan 2018 07:59:12 +0000 MIME-Version: 1.0 Sent to CCL by: Frank Jensen [frj^-^chem.au.dk] Some of the Minnesota functionals are sensitive to the integral and grid accuracies. Try int(acc2e=14,grid=superfinegrid) Frank -----Original Message----- > From: owner-chemistry+frj==chem.au.dk:_:ccl.net [mailto:owner-chemistry+frj==chem.au.dk:_:ccl.net] On Behalf Of Shakti shankar Ray ssray00[]gmail.com Sent: 15. januar 2018 06:39 To: Frank Jensen Subject: CCL: Error in single point calculation using agussiaon 09 Sent to CCL by: "Shakti shankar Ray" [ssray00~!~gmail.com] Dear all I am calculating single point calculation of anionic cluster I am uising the keyword like %LindaWorkers=node1,node2,node3 %UseSSH %nprocshared=9 %mem=18GB %chk=B5H5Li6-Cat.chk %RWF=/home/iitism/scratches/B5H5Li6,-1 %INT=/home/iitism/scratches/B5H5Li6 %D2E=/home/iitism/scratches/B5H5Li6 %SKR=/home/iitism/scratches/B5H5Li6 %NoSave #p M06/6-311++g(d,p) scf=maxcycle=3000 B5H5Li6_cat -1 2 But the job terminated giving the error message SCF Done: E(UM06) = -193.493464874 A.U. after 501 cycles NFock=500 Conv=0.16D+02 -V/T= 2.0114 = 0.0000 = 0.0000 = 0.5000 = 1.7437 S= 0.9120 = 0.000000000000E+00 KE= 1.913136183526D+02 PE=-1.428749533605D+03 EE= 5.519451405693D+02 Annihilation of the first spin contaminant: S**2 before annihilation 1.7437, after 0.7513 Convergence failure -- run terminated. Error termination via Lnk1e in /opt/g09/linda-exe/l502.exel at Sun Jan 14 03:50:14 2018. Job cpu time: 2 days 0 hours 15 minutes 37.3 seconds. File lengths (MBytes): RWF= 155 Int= 0 D2E= 0 Chk= 8 Scr= 238 failed to open execfile Kindly give me a solution. I have already tried with SCF=qc but did nt workhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt